2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride

C19H24Cl2N2O4 — CID 18986036

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride
SMILESCl.Cl.c1cc2c(cc1-c1cnc(COC3CN4CCC3CC4)o1)OCCO2
InChIInChI=1S/C19H22N2O4.2ClH/c1-2-15-16(23-8-7-22-15)9-14(1)17-10-20-19(25-17)12-24-18-11-21-5-3-13(18)4-6-21;;/h1-2,9-10,13,18H,3-8,11-12H2;2*1H
InChIKeyYINWKSCUMFSYSK-UHFFFAOYSA-N
MW415.32 g/mol
LogP3.57
Rot. Bonds4

About 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride

2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride (PubChem CID 18986036) has the molecular formula C19H24Cl2N2O4 and a molecular weight of 415.32 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride
PubChem CID18986036
Molecular FormulaC19H24Cl2N2O4
Molecular Weight415.32 g/mol
Exact Mass414.11
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride
SMILESCl.Cl.c1cc2c(cc1-c1cnc(COC3CN4CCC3CC4)o1)OCCO2
InChIInChI=1S/C19H22N2O4.2ClH/c1-2-15-16(23-8-7-22-15)9-14(1)17-10-20-19(25-17)12-24-18-11-21-5-3-13(18)4-6-21;;/h1-2,9-10,13,18H,3-8,11-12H2;2*1H
InChIKeyYINWKSCUMFSYSK-UHFFFAOYSA-N
XLogP3.57
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride with MolForge

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Related Compounds

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 43013095
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-1,3-oxazole
CID 102314200
(5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892528
3-(dibenzofuran-3-ylmethoxy)-1-azabicyclo[2.2.2]octane
CID 139688662
4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane
CID 87338682
N-[[(6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]methanesulfonamide
CID 75367547
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate
CID 156740465
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95977930
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172811423
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one
CID 23630382
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740189

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride (CID 18986036) is 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride is Cl.Cl.c1cc2c(cc1-c1cnc(COC3CN4CCC3CC4)o1)OCCO2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride?
The InChIKey is YINWKSCUMFSYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.2ClH/c1-2-15-16(23-8-7-22-15)9-14(1)17-10-20-19(25-17)12-24-18-11-21-5-3-13(18)4-6-21;;/h1-2,9-10,13,18H,3-8,11-12H2;2*1H.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride?
2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride has a molecular weight of 415.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole;dihydrochloride is sourced from PubChem (CID 18986036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).